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PUBCHEM-ZINC03735580

 MMsINC code: MMs03063607
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OC)ccc1
InChI:   InChI=1/C25H24N2O2/c1-28-19-9-5-8-18(14-19)24-25-21(12-13-26-24)22-15-20(10-11-23(22)27-25)29-16-17-6-3-2-4-7-17/h2-11,14-15,24,26-27H,12-13,16H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.38863  SlogP: 5.35247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491223  Sterimol/B1: 2.17555  Sterimol/B2: 3.13606  Sterimol/B3: 4.87917
  Sterimol/B4: 8.96671  Sterimol/L: 21.0632 
 
 Surface and Volume Properties
  Accessible surface: 686.04  Positive charged surface: 462.237  Negative charged surface: 218.551  Volume: 385.375
  Hydrophobic surface: 630.139  Hydrophilic surface: 55.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03063608
PUBCHEM-ZINC03735580